[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C49H52N3O4+ — CID 123769946

IUPAC[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCC(=O)OCCN1C(=CC=C2CCC(=CC=C3N(CCOC(C)=O)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C49H52N3O4/c1-35(53)55-33-31-50-43-23-15-13-21-41(43)48(3,4)45(50)29-27-37-25-26-38(47(37)52(39-17-9-7-10-18-39)40-19-11-8-12-20-40)28-30-46-49(5,6)42-22-14-16-24-44(42)51(46)32-34-56-36(2)54/h7-24,27-30H,25-26,31-34H2,1-6H3/q+1
InChIKeyZBECJVFPCCFSLZ-UHFFFAOYSA-N
MW746.97 g/mol
LogP10.10
Rot. Bonds10

About [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 123769946) has the molecular formula C49H52N3O4+ and a molecular weight of 746.97 g/mol. Its IUPAC name is [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID123769946
Molecular FormulaC49H52N3O4+
Molecular Weight746.97 g/mol
Exact Mass746.40
IUPAC Name[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCC(=O)OCCN1C(=CC=C2CCC(=CC=C3N(CCOC(C)=O)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C49H52N3O4/c1-35(53)55-33-31-50-43-23-15-13-21-41(43)48(3,4)45(50)29-27-37-25-26-38(47(37)52(39-17-9-7-10-18-39)40-19-11-8-12-20-40)28-30-46-49(5,6)42-22-14-16-24-44(42)51(46)32-34-56-36(2)54/h7-24,27-30H,25-26,31-34H2,1-6H3/q+1
InChIKeyZBECJVFPCCFSLZ-UHFFFAOYSA-N
XLogP10.10
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.97
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 159887419
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 154008345
[(6E)-2-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-6-[(2E)-2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexylidene]-diphenylazanium
CID 173485395
4-[2-[2-[3-[2-[1-[4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 76688098
[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 76649467
2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
CID 100988327
[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium
CID 143373418

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 123769946) is [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is CC(=O)OCCN1C(=CC=C2CCC(=CC=C3N(CCOC(C)=O)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is ZBECJVFPCCFSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52N3O4/c1-35(53)55-33-31-50-43-23-15-13-21-41(43)48(3,4)45(50)29-27-37-25-26-38(47(37)52(39-17-9-7-10-18-39)40-19-11-8-12-20-40)28-30-46-49(5,6)42-22-14-16-24-44(42)51(46)32-34-56-36(2)54/h7-24,27-30H,25-26,31-34H2,1-6H3/q+1.
What are the key properties of [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 746.97 g/mol, XLogP of 10.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 123769946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).